5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid

C20H15ClN4O2 — CID 56835080

IUPAC5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCCNc1ncc2c(n1)c(-c1ccc(Cl)cc1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C20H15ClN4O2/c1-2-22-20-23-10-15-14-8-5-12(19(26)27)9-16(14)24-17(18(15)25-20)11-3-6-13(21)7-4-11/h3-10H,2H2,1H3,(H,26,27)(H,22,23,25)
InChIKeySBPXCMXKIPTYLQ-UHFFFAOYSA-N
MW378.82 g/mol
LogP4.63
Rot. Bonds4

About 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 56835080) has the molecular formula C20H15ClN4O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID56835080
Molecular FormulaC20H15ClN4O2
Molecular Weight378.82 g/mol
Exact Mass378.09
IUPAC Name5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCCNc1ncc2c(n1)c(-c1ccc(Cl)cc1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C20H15ClN4O2/c1-2-22-20-23-10-15-14-8-5-12(19(26)27)9-16(14)24-17(18(15)25-20)11-3-6-13(21)7-4-11/h3-10H,2H2,1H3,(H,26,27)(H,22,23,25)
InChIKeySBPXCMXKIPTYLQ-UHFFFAOYSA-N
XLogP4.63
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 56835080) is 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is CCNc1ncc2c(n1)c(-c1ccc(Cl)cc1)nc1cc(C(=O)O)ccc12.
What is the InChIKey of 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is SBPXCMXKIPTYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2/c1-2-22-20-23-10-15-14-8-5-12(19(26)27)9-16(14)24-17(18(15)25-20)11-3-6-13(21)7-4-11/h3-10H,2H2,1H3,(H,26,27)(H,22,23,25).
What are the key properties of 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 378.82 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 56835080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).